Task 38675363

Name	test_104-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND7488_0
Workunit	31617336
Created	26 Oct 2026, 8:04:24 UTC
Sent	26 Oct 2026, 8:04:28 UTC
Report deadline	31 Oct 2026, 8:04:28 UTC
Received	26 Oct 2026, 11:29:44 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649517
Run time	32 min 16 sec
CPU time	30 min 22 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	12,956.20 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	695.23 MB
Peak swap size	9.87 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:08:34 (3204): wrapper (7.9.26016): starting
09:08:34 (3204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
09:08:35 (3204): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:08:35 (3204): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835140} normal block at 0x000002A1917E0C60, 8 bytes long.
 Data: <        > 00 00 D1 91 A1 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000002A19369E360, 1080 bytes long.
 Data: <8       H       > 38 9C 00 00 CD CD CD CD 48 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000002A1917D9A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:37:47 (2388): wrapper (7.9.26016): starting
09:37:47 (2388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x00000289E7CE8C80, 8 bytes long.
 Data: <        > 00 00 C6 E7 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x00000289E7CE7E00, 1080 bytes long.
 Data: < H      8       > 0C 48 00 00 CD CD CD CD 38 01 00 00 00 00 00 00 
Object dump complete.
10:40:48 (45436): wrapper (7.9.26016): starting
10:40:48 (45436): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000002098E888C30, 8 bytes long.
 Data: <        > 00 00 85 8E 09 02 00 00 
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000002098E887ED0, 1080 bytes long.
 Data: <8               > 38 AB 00 00 CD CD CD CD BC 00 00 00 00 00 00 00 
Object dump complete.
10:51:04 (19572): wrapper (7.9.26016): starting
10:51:04 (19572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000001329EA19220, 8 bytes long.
 Data: <    2   > 00 00 99 9E 32 01 00 00 
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001329EA17E00, 1080 bytes long.
 Data: < x      L       > 94 78 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
11:40:39 (48028): wrapper (7.9.26016): starting
11:40:39 (48028): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x00000176EEE18B40, 8 bytes long.
 Data: <  C v   > 00 00 43 EF 76 01 00 00 
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x00000176EEE17EA0, 1080 bytes long.
 Data: <        X       > 0C 9A 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
12:05:28 (56876): wrapper (7.9.26016): starting
12:05:28 (56876): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:29:17 (56876): C:/Windows/system32/cmd.exe exited; CPU time 1355.937500
12:29:17 (56876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 36994834 bytes.
Dumping objects ->
{1560} normal block at 0x0000021E004D6780, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x0000021E004D6710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1538} normal block at 0x0000021E004D6BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1527} normal block at 0x0000021E004D6B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1516} normal block at 0x0000021E004D69B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1485} normal block at 0x0000021E004C0960, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1472} normal block at 0x0000021E004D8660, 8 bytes long.
 Data: <  H     > 00 00 48 00 1E 02 00 00 
{319} normal block at 0x0000021E004D8F70, 8 bytes long.
 Data: < ~M     > C0 7E 4D 00 1E 02 00 00 
{310} normal block at 0x0000021E004C9510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{309} normal block at 0x0000021E004D85C0, 16 bytes long.
 Data: <  M             > 08 98 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000021E004D8ED0, 16 bytes long.
 Data: <  M             > E0 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000021E004D1E70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{306} normal block at 0x0000021E004D8570, 16 bytes long.
 Data: <  M             > B8 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000021E004D8D90, 16 bytes long.
 Data: <  M             > 90 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000021E004D8750, 16 bytes long.
 Data: <h M             > 68 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000021E004D9420, 16 bytes long.
 Data: <@ M             > 40 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021E004D6A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{301} normal block at 0x0000021E004D8B60, 16 bytes long.
 Data: <  L             > 08 15 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021E004D18D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{299} normal block at 0x0000021E004D8CA0, 16 bytes long.
 Data: <  L             > E0 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021E004D8610, 16 bytes long.
 Data: <  L             > B8 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021E004D9330, 16 bytes long.
 Data: <  L             > 90 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021E004D8D40, 16 bytes long.
 Data: <h L             > 68 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021E004D87A0, 16 bytes long.
 Data: <@ L             > 40 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021E004D9470, 16 bytes long.
 Data: <  L             > 18 14 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021E004D1750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{291} normal block at 0x0000021E004D8B10, 16 bytes long.
 Data: <  L             > F0 13 4C 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021E004C13F0, 320 bytes long.
 Data: <  M     P M     > 10 8B 4D 00 1E 02 00 00 50 17 4D 00 1E 02 00 00 
{289} normal block at 0x0000021E004D92E0, 16 bytes long.
 Data: <  M             > 20 97 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E004D9290, 16 bytes long.
 Data: <  M             > F8 96 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E004D2410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{286} normal block at 0x0000021E004D8E80, 16 bytes long.
 Data: <  M             > D0 96 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021E004D1B10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{284} normal block at 0x0000021E004D9150, 16 bytes long.
 Data: <  M             > 18 96 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E004D8FC0, 16 bytes long.
 Data: <  M             > F0 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021E004D8DE0, 16 bytes long.
 Data: <  M             > C8 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E004D8AC0, 16 bytes long.
 Data: <  M             > A0 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021E004D8A70, 16 bytes long.
 Data: <x M             > 78 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E004D8700, 16 bytes long.
 Data: <P M             > 50 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021E004D8520, 16 bytes long.
 Data: < mM             > A0 6D 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E004D6DA0, 40 bytes long.
 Data: <  M     ` L     > 20 85 4D 00 1E 02 00 00 60 09 4C 00 1E 02 00 00 
{275} normal block at 0x0000021E004D8840, 16 bytes long.
 Data: <0 M             > 30 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E004D86B0, 16 bytes long.
 Data: <  M             > 08 95 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E004D1E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{272} normal block at 0x0000021E004D8A20, 16 bytes long.
 Data: <  M             > E0 94 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E004D94E0, 992 bytes long.
 Data: <  M       M     > 20 8A 4D 00 1E 02 00 00 10 1E 4D 00 1E 02 00 00 
{107} normal block at 0x0000021E004D1DB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{106} normal block at 0x0000021E004D0640, 16 bytes long.
 Data: < jM             > 20 6A 4D 00 1E 02 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x0000021E004D6A20, 40 bytes long.
 Data: <@ M       M     > 40 06 4D 00 1E 02 00 00 B0 1D 4D 00 1E 02 00 00 
{84} normal block at 0x0000021E004D07D0, 16 bytes long.
 Data: <                > 80 EA AF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000021E004D0550, 16 bytes long.
 Data: <@               > 40 E9 AF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000021E004D1310, 16 bytes long.
 Data: < W              > F8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000021E004D0500, 16 bytes long.
 Data: < W              > D8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000021E004D12C0, 16 bytes long.
 Data: <P               > 50 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000021E004D0D70, 16 bytes long.
 Data: <0               > 30 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000021E004D0CD0, 16 bytes long.
 Data: <                > E0 02 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000021E004D0C30, 16 bytes long.
 Data: <                > 10 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000021E004D0B90, 16 bytes long.
 Data: <p               > 70 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021E004D0FA0, 16 bytes long.
 Data: <                > 18 C0 AA AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>